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DS4SD / MolGrapher

MolGrapher: Graph-based Visual Recognition of Chemical Structures
https://arxiv.org/abs/2308.12234
MIT License
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I want to know how you set the kinds of atoms #9

Closed pjc12345678 closed 1 week ago

pjc12345678 commented 1 week ago

brilliant your work. But I noticed that there are three vocabularies of atoms in your codes, which is 120,141,182. so what do you base your vocabularies on that generate differ numbers. hope for you reply.

lucas-morin commented 1 week ago

Hello, thanks you!

The vocabulary with 141 atom classes do not cover atoms with charges. It can be used to run gc_gcn_model. The vocabulary with 182 atom classes can be used to run other models. If I remember correctly, the vocabulary with 120 atom classes can be ignored, as it was used for early versions of the models. I remove it.

Best, Lucas

pjc12345678 commented 6 days ago

thank you for you reply. I am interested in how to generate image with label about types of atoms or bonds. but I can only find code of generating image with label about the coordinate of atoms and bonds in MolDepictor. so can you give me some tips to find the code.

hope for you reply